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DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Li–O bond distances ranging from 2.12–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.15–2.27 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.31 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Fe–O bond distances ranging from 2.13–2.24 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Fe–O bond distances ranging from 2.12–2.23 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are three shorter (2.11 Å) and three longer (2.23 Å) Fe–O bond lengths. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Co–O bond distances ranging from 2.10–2.25 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Co–O bond distances ranging from 2.08–2.25 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Co–O bond distances ranging from 2.10–2.22 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Co–O bond distances ranging from 2.08–2.19 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Co4OF8 by Materials Project

Li2Co4OF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with nine CoO2F4 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. The Li–O bond length is 2.44 Å. There are a spread of Li–F bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.96–2.48 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with five CoOF5 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.88–2.34 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.96 Å. There are a spread of Li–F bond distances ranging from 1.87–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.95 Å. There are a spread of Li–F bond distances ranging from 1.92–2.56 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with nine CoO2F4 octahedra and edges with three CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.93–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with seven CoOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Li–F bond distances ranging from 1.93–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with nine CoF6 octahedra, edges with two equivalent CoF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Li–F bond distances ranging from 1.94–2.39 Å. There are sixteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are one shorter (2.00 Å) and one longer (2.22 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.06–2.22 Å. In the second Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with four CoO2F4 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–59°. The Co–O bond length is 2.07 Å. There are a spread of Co–F bond distances ranging from 2.01–2.28 Å. In the third Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 1.88 Å. There are a spread of Co–F bond distances ranging from 2.00–2.60 Å. In the fourth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three CoOF5 octahedra, corners with four LiOF5 octahedra, and edges with three CoF6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Co–F bond distances ranging from 1.99–2.22 Å. In the fifth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three LiOF5 octahedra, corners with three CoO2F4 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. The Co–O bond length is 2.03 Å. There are a spread of Co–F bond distances ranging from 1.98–2.27 Å. In the sixth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three CoOF5 octahedra, corners with five LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. The Co–O bond length is 2.06 Å. There are a spread of Co–F bond distances ranging from 1.98–2.25 Å. In the seventh Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Co–F bond distances ranging from 2.00–2.19 Å. In the eighth Co2+ site, Co2+ is bonded to six F1- atoms to form distorted CoF6 octahedra that share corners with three LiOF5 octahedra, corners with four CoF6 octahedra, edges with two equivalent LiF6 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Co–F bond distances ranging from 2.00–2.22 Å. In the ninth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share corners with four CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, edges with three LiOF5 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. The Co–O bond length is 2.03 Å. There are a spread of Co–F bond distances ranging from 2.01–2.37 Å. In the tenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with three LiOF5 octahedra, corners with four CoOF5 octahedra, edges with two equivalent CoO2F4 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. The Co–O bond length is 2.02 Å. There are a spread of Co–F bond distances ranging from 2.01–2.25 Å. In the eleventh Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share a cornercorner with one CoOF5 octahedra, corners with five LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Co–F bond distances ranging from 1.97–2.20 Å. In the twelfth Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, an edgeedge with one CoOF5 octahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Co–F bond distances ranging from 1.97–2.17 Å. In the thirteenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with two equivalent CoOF5 octahedra, corners with four LiOF5 octahedra, edges with three CoF6 octahedra, and a faceface with one CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. The Co–O bond length is 2.06 Å. There are a spread of Co–F bond distances ranging from 2.01–2.19 Å. In the fourteenth Co2+ site, Co2+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with three LiOF5 octahedra, corners with three CoOF5 octahedra, edges with two equivalent CoOF5 octahedra, and a faceface with one CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are one shorter (1.97 Å) and one longer (2.15 Å) Co–O bond lengths. There are a spread of Co–F bond distances ranging from 2.03–2.32 Å. In the fifteenth Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form distorted CoOF5 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CoF6 octahedra, edges with two equivalent CoF6 octahedra, and edges with three LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. The Co–O bond length is 1.89 Å. There are a spread of Co–F bond distances ranging from 2.05–2.40 Å. In the sixteenth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Co–O bond length is 1.86 Å. There are a spread of Co–F bond distances ranging from 2.02–2.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one FLiCo4 trigonal bipyramid, corners with two FLi2Co2 trigonal pyramids, an edgeedge with one OLiCo4 trigonal bipyramid, and an edgeedge with one FLi2Co2 trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+ and four Co2+ atoms to form distorted OLiCo4 trigonal bipyramids that share corners with two FLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 trigonal pyramid, and edges with three FLi2Co2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Co2+ atoms to form distorted OLiCo4 trigonal bipyramids that share corners with two FLiCo3 trigonal pyramids and edges with two FLi2Co2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Co2+ atoms to form distorted OLi2Co2 tetrahedra that share a cornercorner with one FLi2Co2 tetrahedra, corners with five FLi2Co2 trigonal pyramids, an edgeedge with one FLi2Co2 tetrahedra, edges with two FLiCo4 trigonal bipyramids, and an edgeedge with one FLi2Co2 trigonal pyramid. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share a cornercorner with one OLi2Co2 tetrahedra, corners with two equivalent FLi2Co2 tetrahedra, corners with three FLiCo3 trigonal pyramids, an edgeedge with one FLiCo4 trigonal bipyramid, and edges with two FLi2Co2 trigonal pyramids. In the second F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share a cornercorner with one OLi2Co2 tetrahedra, corners with three FLi2Co2 trigonal pyramids, an edgeedge with one FLiCo4 trigonal bipyramid, and edges with three FLiCo3 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Co2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Co2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Co2+ atoms. In the sixth F1- site, F1- is bonded to two Li1+ and two Co2+ atoms to form distorted FLi2Co2 trigonal pyramids that share corners with three FLi2Co2 trigonal pyramids, edges with two OLiCo4 trigonal bipyramids, and an edgeedge with one FLi2Co2 trigonal pyramid. In the seventh F1- site, F1- is bonded to one Li1+ and four Co2+ atoms to form distorted FLiCo4 trigonal bipyramids that share a cornercorner with one FLi2Co2 tetrahedra, corners with three FLi2Co2 trigonal pyramids, an edgeedge with one OLi2Co2 tetrahedra, an edgeedge with one FLi2Co2 tetrahedra, and edges with two FLiCo3 trigonal pyramids. In the eighth F1- site, F1- is bonded to one Li1+ and four Co2+ atoms to form distorted FLiCo4 trigonal bipyramids that share a cornercorner with one FLi2Co2 tetrahedra, a cornercorner with one OLiCo3 trigonal pyramid, corners with two FLi2Co2 trigonal pyramids, an edgeedge with one OLi2Co2 tetrahedra, and edges with three FLiCo3 trigonal pyramids. In the ninth F1- site, F1- is bonded to one Li1+ and three Co2+ atoms to form distorted FLiCo3 trigonal pyramids that share a cornercorner with one OLiCo4 trigonal bipyramid, corners with four FLi2Co2 trigonal pyramids, an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Li7Mn2O8 by Materials Project

K4Li7Mn2O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.55–2.90 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.86 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.79 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.82 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.88 Å. In the seventh K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.78 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.90 Å. There are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.36 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.15 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.30 Å. In the seventh Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.35 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.08 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.29 Å. There are four inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.15 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.16 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.14 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, four Li1+, and one Mn+2.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three Li1+, and one Mn+2.50+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, four Li1+, and one Mn+2.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Mn+2.50+ atom. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, four Li1+, and one Mn+2.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Mn+2.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Mn+2.50+ atom. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, four Li1+, and one Mn+2.50+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi25O38 by Materials Project

Bi25O38 is Antimony trioxide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Bi+3.04+ sites. In the first Bi+3.04+ site, Bi+3.04+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.36 Å. In the second Bi+3.04+ site, Bi+3.04+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.51 Å. In the third Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the fourth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.71 Å. In the fifth Bi+3.04+ site, Bi+3.04+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.47 Å. In the sixth Bi+3.04+ site, Bi+3.04+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.54 Å. In the seventh Bi+3.04+ site, Bi+3.04+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.84 Å. In the eighth Bi+3.04+ site, Bi+3.04+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.89 Å. In the ninth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. In the tenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.79 Å. In the eleventh Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.58 Å. In the twelfth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.58 Å. In the thirteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.60 Å. In the fourteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.14–2.68 Å. In the fifteenth Bi+3.04+ site, Bi+3.04+ is bonded to four O2- atoms to form corner-sharing BiO4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Bi–O bond lengths. In the sixteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the seventeenth Bi+3.04+ site, Bi+3.04+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.46 Å. In the eighteenth Bi+3.04+ site, Bi+3.04+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.42 Å. In the nineteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.67 Å. In the twentieth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.74 Å. In the twenty-first Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.71 Å. In the twenty-second Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.75 Å. In the twenty-third Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.77 Å. In the twenty-fourth Bi+3.04+ site, Bi+3.04+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.40 Å. In the twenty-fifth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.75 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi+3.04+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi+3.04+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twenty-third O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi+3.04+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Mn8O29 by Materials Project

Sr16Mn8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with four MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.67 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.71 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.77 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.85 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.78 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.77 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one MnO5 square pyramid, edges with two equivalent SrO7 pentagonal bipyramids, and edges with four MnO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.67 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.87 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra and corners with two MnO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra and corners with two MnO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with three MnO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two MnO5 square pyramids, and edges with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with six OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the second O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. In the third O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with ten OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr5Mn octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–57°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra and edges with seven OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–64°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 43–64°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.25+ atom. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra and faces with five OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with twelve OSr5Mn octahedra, an edgeedge with one OSr4Mn2 octahedra, and faces with four OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the twentieth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two Mn+3.25+ atoms to form distorted OSr4Mn2 octahedra that share corners with eleven OSr5Mn octahedra, edges with two OSr4Mn2 octahedra, and faces with four OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 43–59°. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+3.25+ atoms. In the twenty-fourth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with nine OSr4Mn2 octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the twenty-fifth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the twenty-sixth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with eight OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the twenty-seventh O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with seven OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the twenty-eighth O2- site, O2- is bonded to five Sr2+ and one Mn+3.25+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, edges with seven OSr5Mn octahedra, and a faceface with one OSr4Mn2 octahedra. The cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5BiO10 by Materials Project

V5BiO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. In the second V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–O bond distances ranging from 1.87–2.08 Å. In the third V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.82–2.09 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of V–O bond distances ranging from 1.85–2.06 Å. In the fifth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–O bond distances ranging from 1.97–2.12 Å. In the sixth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of V–O bond distances ranging from 1.82–2.05 Å. In the seventh V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.87–2.08 Å. In the eighth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.94–2.10 Å. In the ninth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.95–2.10 Å. In the tenth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of V–O bond distances ranging from 1.94–2.11 Å. In the eleventh V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of V–O bond distances ranging from 1.85–2.08 Å. In the twelfth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. In the thirteenth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–O bond distances ranging from 1.82–2.07 Å. In the fourteenth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.92–2.10 Å. In the fifteenth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.86–2.10 Å. In the sixteenth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of V–O bond distances ranging from 1.82–2.04 Å. In the seventeenth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of V–O bond distances ranging from 1.78–2.09 Å. In the eighteenth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.95–2.13 Å. In the nineteenth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–O bond distances ranging from 1.81–2.07 Å. In the twentieth V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of V–O bond distances ranging from 1.97–2.08 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.52 Å. In the third Bi3+ site, Bi3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.60 Å. In the fourth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.57 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.40+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.40+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.40+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.40+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.40+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.40+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three V+3.40+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.40+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.40+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.40+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.40+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three V+3.40+ and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.40+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.40+ and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.40+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.40+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.40+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.40+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.40+ and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.40+ and one Bi3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.40+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.40+ and one Bi3+ atom. In the thirty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three V+3.40+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ atoms. In the thirty-ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.40+ atoms. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.40+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn17(SiO16)2 by Materials Project

Li5Mn17(SiO16)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are a spread of Li–O bond distances ranging from 2.04–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are seventeen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.22 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.20 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mn–O bond distances ranging from 2.05–2.09 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.80–1.86 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.76–1.90 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si tetrahedra that share corners with five OLiMn2Si trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and edges with two OMn3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si trigonal pyramids that share corners with two OMn4 tetrahedra, corners with two OLiMn2Si trigonal pyramids, edges with two OMn3Si tetrahedra, and an edgeedge with one OMn4 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, one Mn3+, and two Si4+ atoms to form distorted OLiMnSi2 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMn2Si trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn3+, and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMnSi2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share corners with two OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si tetrahedra that share corners with two OMn4 tetrahedra, corners with two OMn4 trigonal pyramids, and edges with two OLiMn2Si trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share corners with two OLiMn2Si tetrahedra, corners with two OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn3+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-first O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with five OMn4 tetrahedra, a cornercorner with one OMn4 trigonal pyramid, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ni11O24 by Materials Project

Na13Ni11O24 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Na–O bond distances ranging from 2.23–2.41 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Na–O bond distances ranging from 2.22–2.48 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Na–O bond distances ranging from 2.19–2.31 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.36–2.43 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.36–2.42 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Na–O bond distances ranging from 2.22–2.48 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NiO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five NiO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Na–O bond distances ranging from 2.22–2.41 Å. There are eleven inequivalent Ni+3.18+ sites. In the first Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.94–2.13 Å. In the second Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.92–2.19 Å. In the third Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.20 Å. In the fourth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.92–2.21 Å. In the fifth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.92–2.19 Å. In the sixth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ni–O bond distances ranging from 1.91–2.21 Å. In the seventh Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.94–2.13 Å. In the eighth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.19 Å. In the ninth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.19 Å. In the tenth Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.20 Å. In the eleventh Ni+3.18+ site, Ni+3.18+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NaO6 octahedra, edges with five NiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 1.93–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form ONa3Ni3 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form distorted ONa3Ni3 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form distorted ONa4Ni2 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the thirteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form distorted ONa3Ni3 octahedra that share corners with six ONa4Ni2 octahedra and edges with twelve ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form a mixture of corner and edge-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifteenth O2- site, O2- is bonded to three Na1+ and three Ni+3.18+ atoms to form ONa3Ni3 octahedra that share corners with six ONa3Ni3 octahedra and edges with twelve ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O2- site, O2- is bonded to four Na1+ and two Ni+3.18+ atoms to form a mixture of distorted corner and edge-sharing ONa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn15O32 by Materials Project

Li9Mn15O32 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–70°. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are fifteen inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.20 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.18 Å. In the thirteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the fourteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the fifteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with three OLiMn3 tetrahedra, corners with five OLiMn3 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with five OLi2Mn2 trigonal pyramids, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with five OLi2Mn2 trigonal pyramids, an edgeedge with one OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share corners with two OLiMn3 tetrahedra, corners with four OLi2Mn2 trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and edges with two OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two OLiMn3 tetrahedra, corners with two OLiMn3 trigonal pyramids, and edges with three OLi2Mn2 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-ninth O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the thirtieth O2- site, O2- is bonded to two Li1+ and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the thirty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 tetrahedra that share corners with two OLiMn3 tetrahedra and corners with five OLi2Mn2 trigonal pyramids. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Ti8Fe5O32 by Materials Project

Li11Ti8Fe5O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with three FeO6 octahedra, and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with three FeO6 octahedra, and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.16 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.02 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.05 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.01 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and edges with two OLi2TiFe trigonal pyramids. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the third O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and edges with two OLi2TiFe trigonal pyramids. In the fourth O site, O is bonded to two Li and two Ti atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids. In the fifth O site, O is bonded to two Li and two Ti atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Ti atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Ti atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Ti atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Ti atoms. In the eleventh O site, O is bonded to two Li and two Ti atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the twelfth O site, O is bonded to two Li and two Ti atoms to form distorted corner-sharing OLi2Ti2 trigonal pyramids. In the thirteenth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with seven OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the fourteenth O site, O is bonded to two Li and two Ti atoms to form a mixture of edge and corner-sharing OLi2Ti2 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the sixteenth O site, O is bonded to two Li and two Ti atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the seventeenth O site, O is bonded to two Li, one Ti, and one Fe atom to form a mixture of distorted edge and corner-sharing OLi2TiFe trigonal pyramids. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to three Ti and one Fe atom. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twentieth O site, O is bonded to two Li and two Ti atoms to form a mixture of distorted edge and corner-sharing OLi2Ti2 trigonal pyramids. In the twenty-first O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twenty-second O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with seven OLi2Ti2 trigonal pyramids and edges with two OLi2Fe2 trigonal pyramids. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-fourth O site, O is bonded to two Li, one Ti, and one Fe atom to form OLi2TiFe trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and edges with two OLi2Fe2 trigonal pyramids. In the twenty-fifth O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Ti, and one Fe atom. In the twenty-eighth O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and edges with two OLi2TiFe trigonal pyramids. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti4Co3O16 by Materials Project

Li5Ti4Co3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five LiO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five LiO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.77–2.32 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. There are six inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Co–O bond distances ranging from 1.74–1.98 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five LiO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Co–O bond distances ranging from 1.83–1.98 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six LiO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the fourth Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Co–O bond distances ranging from 1.73–1.92 Å. In the fifth Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Co–O bond distances ranging from 1.76–1.87 Å. In the sixth Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six LiO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Co–O bond distances ranging from 1.78–1.91 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+3.67+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted edge-sharing OLiTi2Co tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with two OLi2Ti2 trigonal pyramids, an edgeedge with one OLiTi2Co tetrahedra, and edges with two OTi3Co trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti4+ and one Co+3.67+ atom. In the ninth O2- site, O2- is bonded to three Ti4+ and one Co+3.67+ atom to form distorted OTi3Co trigonal pyramids that share corners with two OLi2Ti2 trigonal pyramids, an edgeedge with one OLiTi2Co tetrahedra, and edges with two OLiTi2Co trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted corner-sharing OLiTi2Co tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+3.67+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted OLiTi2Co trigonal pyramids that share a cornercorner with one OLiTi2Co tetrahedra, corners with two OLi2Ti2 trigonal pyramids, an edgeedge with one OLiTi2Co tetrahedra, and edges with two OTi3Co trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share a cornercorner with one OLiTi2Co tetrahedra, corners with three OTi3Co trigonal pyramids, and edges with two OLiTi2Co trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share a cornercorner with one OLiTi2Co tetrahedra, corners with three OTi3Co trigonal pyramids, and edges with two OLiTi2Co trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti4+ and one Co+3.67+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted OLiTi2Co trigonal pyramids that share a cornercorner with one OLiTi2Co tetrahedra and edges with two OLi2Ti2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co+3.67+ atom. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co+3.67+ atom. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co+3.67+ atom. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Nb4(Ni3O8)3 by Materials Project

Li11Nb4(Ni3O8)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with three NbO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three NiO6 octahedra, edges with two NbO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.06–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NbO6 octahedra, corners with four LiO6 octahedra, edges with two NbO6 octahedra, edges with three LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with three NbO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NbO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with two LiO6 octahedra, edges with three NbO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with three NbO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.28 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NbO6 octahedra, corners with three NiO6 octahedra, edges with two NbO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Li–O bond distances ranging from 2.06–2.34 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NbO6 octahedra, corners with four LiO6 octahedra, edges with two NbO6 octahedra, edges with three LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.08–2.32 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NbO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with three NbO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 2.02–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with four NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are nine inequivalent Ni+1.89+ sites. In the first Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NbO6 octahedra, corners with two NiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ni–O bond distances ranging from 2.10–2.14 Å. In the second Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NbO6 octahedra, corners with two NiO6 octahedra, edges with two NbO6 octahedra, edges with three NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ni–O bond distances ranging from 2.10–2.12 Å. In the third Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two NbO6 octahedra, corners with three LiO6 octahedra, edges with two NbO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the fourth Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, edges with three NbO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ni–O bond distances ranging from 2.09–2.36 Å. In the fifth Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with three NbO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 2.06–2.15 Å. In the sixth Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NbO6 octahedra, corners with two NiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 2.08–2.14 Å. In the seventh Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NbO6 octahedra, corners with two NiO6 octahedra, edges with two NbO6 octahedra, edges with three NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 2.10–2.12 Å. In the eighth Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two NbO6 octahedra, corners with three LiO6 octahedra, edges with two NbO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. In the ninth Ni+1.89+ site, Ni+1.89+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five LiO6 octahedra, edges with three NbO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 2.06–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form OLi3NbNi2 octahedra that share corners with six OLi2NbNi3 octahedra and edges with twelve OLi3NbNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form OLi3NbNi2 octahedra that share corners with six OLi3NbNi2 octahedra and edges with twelve OLi2NbNi3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form a mixture of edge and corner-sharing OLi3NbNi2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form a mixture of edge and corner-sharing OLi3NbNi2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the fifth O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form a mixture of edge and corner-sharing OLi3NbNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to two Li1+, one Nb5+, and three Ni+1.89+ atoms to form OLi2NbNi3 octahedra that share corners with six OLi3NbNi2 octahedra and edges with twelve OLi2NbNi3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the seventh O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form OLi3NbNi2 octahedra that share corners with six OLi3NbNi2 octahedra and edges with twelve OLi2NbNi3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eighth O2- site, O2- is bonded to two Li1+, one Nb5+, and three Ni+1.89+ atoms to form a mixture of edge and corner-sharing OLi2NbNi3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O2- site, O2- is bonded to three Li1+, one Nb5+, and two Ni+1.89+ atoms to form a mixture of edge and corner-sharing OLi3NbNi2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the tenth O2- site, O2- is bonded to three Li1+, one N

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3(CoO3)6 by Materials Project

Li4Ti3(CoO3)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.33 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.80 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.31 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are two shorter (2.12 Å) and three longer (2.30 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.68 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.47 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four CoO5 square pyramids and edges with four TiO6 octahedra. There is five shorter (1.95 Å) and one longer (2.01 Å) Ti–O bond length. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four CoO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. There are twelve inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Co–O bond distances ranging from 1.90–2.06 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CoO5 square pyramids, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CoO5 square pyramids, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the seventh Co+3.33+ site, Co+3.33+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Co–O bond distances ranging from 1.91–2.04 Å. In the eighth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.94 Å. In the ninth Co+3.33+ site, Co+3.33+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Co–O bond distances ranging from 1.91–1.99 Å. In the tenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CoO5 square pyramids, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the eleventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CoO5 square pyramids, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the twelfth Co+3.33+ site, Co+3.33+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with four OLiTiCo2 trigonal pyramids, edges with two equivalent OLi2Ti3 trigonal bipyramids, and edges with two equivalent OLi2Ti2Co trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Co+3.33+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with four OLi2Ti3 trigonal bipyramids and corners with two equivalent OLiCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.33+ atoms to form OLi2Co3 square pyramids that share corners with two equivalent OLi2Co3 square pyramids, edges with three OLi2Co3 square pyramids, and edges with two equivalent OLiTiCo2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Co+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Co+3.33+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTiCo2 trigonal pyramids, and edges with two equivalent OLi2Co3 square pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTiCo2 trigonal pyramids, and edges with two equivalent OLi2Co3 square pyramids. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Co+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Co+3.33+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.33+ atoms to form OLi2Co3 square pyramids that share corners with two equivalent OLi2Co3 square pyramids, edges with three OLi2Co3 square pyramids, and edges with two equivalent OLiTiCo2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with four OLi2Ti2Co trigonal bipyramids and corners with three OLiCo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Co+3.33+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with six OLiTiCo2 trigonal pyramids and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Co+3.33+ atom to form distorted OLi2Ti2Co trigonal bipyramids that share corners with six OLiCo3 trigonal pyramids and edges with two equivalent OLi2Ti2Co trigonal bipyramids. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Co+3.33+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with four OLi2Ti3 trigonal bipyramids and corners with two equivalent OLiTi2Co trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.33+ atoms to form OLi2Co3 square pyramids that share corners with two equivalent OLi2Co3 square pyramids, edges with three OLi2Co3 square pyramids, and edges with two equivalent OLiTiCo2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Ti4+, and two equivalent Co+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Co+3.33+ a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti5Mn12O32 by Materials Project

Li7Ti5Mn12O32 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four TiO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 2.02–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ti–O bond distances ranging from 1.79–1.89 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. There are twelve inequivalent Mn+3.08+ sites. In the first Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. In the second Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. In the third Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.25 Å. In the fourth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.36 Å. In the fifth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.12 Å. In the sixth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the seventh Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.31 Å. In the eighth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. In the ninth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.32 Å. In the tenth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the eleventh Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the twelfth Mn+3.08+ site, Mn+3.08+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn+3.08+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Mn tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn+3.08+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Mn trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.08+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Mn+3.08+ atom to form distorted OLiTi2Mn tetrahedra that share corners with two OLiMn3 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, an edgeedge with one OLiTi2Mn tetrahedra, and an edgeedge with one OLiTi2Mn trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.08+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn+3.08+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.08+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn+3.08+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.08+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.08+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Mn+3.08+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Mn+3.08+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Mn+3.08+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Mn+3.08+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.08+ atoms to form distorted corner-sharing OLiTiMn2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.08+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.08+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.08+ atoms to form corner-sharing OLiMn3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.08+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Mn+3.08+ atoms to form distorted corner-sharing OLiTiMn2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Mn+3.08+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn+3.08+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Mn+3.08+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Ti4Fe9O32 by Materials Project

Li11Ti4Fe9O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with three LiO6 octahedra, and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the eighth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three LiO6 octahedra, and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. In the fourth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.18 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.10 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.98 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.12 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.11 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.05 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two TiO6 octahedra, and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.10 Å. In the ninth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the third O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with seven OLiTiFe2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the fourth O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with seven OLi2Fe2 trigonal pyramids and edges with two OLiTiFe2 trigonal pyramids. In the fifth O site, O is bonded to two Li, one Ti, and one Fe atom to form OLi2TiFe trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Ti, and one Fe atom. In the seventh O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 trigonal pyramids that share corners with six OLi2TiFe trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the ninth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLi2Fe2 trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the tenth O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted OLiTiFe2 trigonal pyramids that share corners with six OLi2Ti2 trigonal pyramids and edges with two OLi2Fe2 trigonal pyramids. In the eleventh O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and edges with two OLiTiFe2 trigonal pyramids. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the thirteenth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with five OLiTiFe2 trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Ti, and one Fe atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the seventeenth O site, O is bonded to two Li, one Ti, and one Fe atom to form distorted OLi2TiFe trigonal pyramids that share corners with seven OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the twentieth O site, O is bonded to two Li and two Fe atoms to form OLi2Fe2 trigonal pyramids that share corners with five OLi2Ti2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twenty-first O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with eight OLiTiFe2 trigonal pyramids and an edgeedge with one OLi2TiFe trigonal pyramid. In the twenty-second O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with seven OLiTiFe2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-fourth O site, O is bonded to two Li and two Fe atoms to form distorted OLi2Fe2 trigonal pyramids that share corners with six OLiTiFe2 trigonal pyramids and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twenty-fifth O site, O is bonded t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3BiO8 by Materials Project

Li2V3BiO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–76°. There are a spread of Li–O bond distances ranging from 1.98–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–73°. There are a spread of Li–O bond distances ranging from 2.01–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–75°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–76°. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–76°. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–75°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–74°. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–76°. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. There are twelve inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.08 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.07 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.05 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.13 Å. In the seventh V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the eighth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the ninth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the tenth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the eleventh V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.04 Å. In the twelfth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.43 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.47 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.40 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.45 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Li1+, two V+3.67+, and one Bi3+ atom to form distorted OLiV2Bi trigonal pyramids that share corners with three OLiV2Bi trigonal pyramids and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two V+3.67+, and one Bi3+ atom to form distorted OLiV2Bi trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra and corners with four OLiV2Bi trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two V+3.67+, and one Bi3+ atom to form distorted OLiV2Bi trigonal pyramids that share corners with three OLiV2Bi trigonal pyramids and an edgeedge with one OLiV3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+, two V+3.67+, and one Bi3+ atom to form distorted corner-sharing OLiV2Bi trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZn2Fe9O16 by Materials Project

LiFe9Zn2O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with eleven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. There are eighteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four ZnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five ZnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.18 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.16 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Fe3+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with eight OFe4 trigonal pyramids and an edgeedge with one OZnFe3 trigonal pyramid. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with four OLiFe3 trigonal pyramids and an edgeedge with one OFe4 trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with seven OFe4 trigonal pyramids and edges with two OLiFe3 trigonal pyramids. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with eight OFe4 trigonal pyramids and edges with two OLiFe3 trigonal pyramids. In the thirty-first O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with seven OFe4 trigonal pyramids and edges with two OLiFe3 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiNb3O8 by Materials Project

Li2TiNb3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Li–O bond distances ranging from 1.87–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.15 Å. There are twelve inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.16 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.20 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.05–2.11 Å. In the fourth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.29 Å. In the fifth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.28 Å. In the sixth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.03–2.13 Å. In the seventh Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.16–2.20 Å. In the eighth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.26 Å. In the ninth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.27 Å. In the tenth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.26 Å. In the eleventh Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.27 Å. In the twelfth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.26 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form distorted OLiNb3 trigonal pyramids that share corners with two OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, and edges with three OLiTiNb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with three OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, edges with two OLiTiNb2 tetrahedra, and an edgeedge with one OLiNb3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form distorted OLiNb3 trigonal pyramids that share corners with four OLiNb3 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, and edges with two OLiTiNb2 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with three OLiTiNb2 tetrahedra, corners with two OLiNb3 trigonal pyramids, and an edgeedge with one OLiTiNb2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra, an edgeedge with one OLiTiNb2 tetrahedra, and an edgeedge with one OLiNb3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, an edgeedge with one OLiTiNb2 tetrahedra, and an edgeedge with one OLiNb3 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.33+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNb2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.33+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra and edges with two OLiNb3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiNb3 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra and edges with two OLiNb3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.33+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra and an edgeedge with one OLiNb3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form distorted OLiNb3 tetrahedra that share corners with three OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, and an edgeedge with one OLiTiNb2 tetrahedra. In the thirty-first O2- site, O2- is bonded to

36 MATERIALS SCIENCE↗